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  • Open Access

    ARTICLE

    Pharmacotherapeutics and molecular docking studies of alpha-synuclein modulators as promising therapeutics for Parkinson’s disease

    RAHAT ALI1, AFTAB ALAM2, SATYENDRA K. RAJPUT3, RAZI AHMAD4,*

    BIOCELL, Vol.46, No.12, pp. 2681-2694, 2022, DOI:10.32604/biocell.2022.021224

    Abstract Parkinson’s disease (PD) is an age-related neurodegenerative ailment that affects dopamine-producing neurons in a specific area of the brain called the substantia nigra of the ventral midbrain. It is clinically characterized by movement disorder and marked with unusual synaptic protein alpha-synuclein accumulation in the brain. To date, only a few Food and Drug Administration (FDA) approved drugs are available on the market for the treatment of PD. Nonetheless, these drugs show parasympathomimetic related adverse events and remarkably higher toxicity; hence, it is important to find more efficacious molecules to treat PD. In our study, We chosen 22 natural compounds as… More >

  • Open Access

    ARTICLE

    Computational docking and in vitro analysis identifies novel arylidene analogue FPMXY-14 against renal cancer cells by attenuating Akt

    HASSAN M. OTIFI1, MISHARI ALSHYARBA2, MAJED AL FAYI3,4, AYED A. DERA3,4, PRASANNA RAJAGOPALAN3,4,*

    Oncology Research, Vol.29, No.3, pp. 217-227, 2021, DOI:10.32604/or.2022.03570

    Abstract Targeted therapies are gaining global attention to tackle Renal Cancer (RC). This study aims to screen FPMXY- 14 (novel arylidene analogue) for Akt inhibition by computational and in vitro methods. FPMXY-14 was subjected to proton NMR analysis and Mass spectrum analysis. Vero, HEK-293, Caki-1, and A498 cell lines were used. Akt enzyme inhibition was studied with the fluorescent-based kit assay. Modeller 9.19, Schrodinger 2018-1, LigPrep module, and Glide docking were used in computational analysis. The nuclear status was assessed by PI/Hoechst- 333258 staining, cell cycle, and apoptosis assays were performed using flow cytometry. Scratch wound and migrations assays were performed.… More >

  • Open Access

    ARTICLE

    Experimental and In Silico Analysis of Cordycepin and its Derivatives as Endometrial Cancer Treatment

    Pedro Fong*1, Cheng N. Ao*†1, Kai I. Tou*, Ka M. Huang*, Chi C. Cheong*, Li R. Meng*

    Oncology Research, Vol.27, No.2, pp. 237-251, 2019, DOI:10.3727/096504018X15235274183790

    Abstract The aim of this study was to investigate the inhibition effects of cordycepin and its derivatives on endometrial cancer cell growth. Cytotoxicity MTT assays, clonogenic assays, and flow cytometry were used to observe the effects on apoptosis and regulation of the cell cycle of Ishikawa cells under various concentrations of cordycepin, cisplatin, and combinations of the two. Validated in silico docking simulations were performed on 31 cordycepin derivatives against adenosine deaminase (ADA) to predict their binding affinities and hence their potential tendency to be metabolized by ADA. Cordycepin has a significant dose-dependent inhibitory effect on cell proliferation. The combination of… More >

  • Open Access

    ARTICLE

    A Truck Scheduling Problem for Multi-Crossdocking System with Metaheuristics

    Phan Nguyen Ky Phuc1, Nguyen Van Thanh2,*, Duong Bao Tram1

    CMC-Computers, Materials & Continua, Vol.72, No.3, pp. 5165-5178, 2022, DOI:10.32604/cmc.2022.027967

    Abstract The cross-docking is a very important subject in logistics and supply chain managements. According to the definition, cross-docking is a process dealing with transhipping inventory, in which goods and products are unloaded from an inbound truck and process through a flow-center to be directly loaded onto an outbound truck. Cross-docking is favored due to its advantages in reducing the material handing cost, the needs to store the product in warehouse, as well decreasing the labor cost by eliminating packaging, storing, pick-location and order picking. In cross-docking, products can be consolidated and transported as a full load, reducing overall distribution costs.… More >

  • Open Access

    ARTICLE

    Investigation of SARS-CoV-2 Main Protease Potential Inhibitory Activities of Some Natural Antiviral Compounds Via Molecular Docking and Dynamics Approaches

    Nada M. Mostafa1,5,#, Muhammad I. Ismail2,#, Amr M. El-Araby3, Dina M. Bahgat1, Ahmed M. Elissawy1,5, Ahmed M. Mostafa4, Omayma A. Eldahshan1,5,*, Abdel Nasser B. Singab1,5,*

    Phyton-International Journal of Experimental Botany, Vol.91, No.5, pp. 1089-1104, 2022, DOI:10.32604/phyton.2022.018239

    Abstract Coronaviruses caused an outbreak pandemic disease characterized by a severe acute respiratory distress syndrome leading to the infection of more than 200 million patients and the death of more than 4 million individuals. The primary treatment is either supportive or symptomatic. Natural products have an important role in the development of various drugs. Thus, screening of natural compounds with reported antiviral activities can lead to the discovery of potential inhibitory entities against coronaviruses. In the current study, an in-silico molecular docking experiment was conducted on the effects of some of these natural antiviral phytoconstituents, (e.g., procyanidin B2, theaflavin, quercetin, ellagic… More >

  • Open Access

    ARTICLE

    Molecular mechanisms of Tanshinone IIA in Hepatocellular carcinoma therapy via WGCNA-based network pharmacology analysis

    HAN ZHAO1, JING GUO1, QINGJIA CHI2, MENG FANG1,*

    BIOCELL, Vol.46, No.5, pp. 1245-1259, 2022, DOI:10.32604/biocell.2022.018117

    Abstract Hepatocellular carcinoma (HCC) is a worldwide malignant tumor that caused irreversible consequences. Tanshinone IIA has been shown to play a notable role in HCC treatment. However, the potential targets and associating mechanism of Tanshinone IIA against HCC remain unknown. We first screened out 105 overlapping genes by integrating the predicted targets of Tanshinone IIA from multiple databases and the differentially expressed genes of HCC from the Cancer Genome Atlas (TCGA) database. Then, we performed weighted gene co-expression network analysis (WGCNA) using the RNA-seq profiles of overlapping genes and HCC-related clinical information. 23 genes related to clinical tumor grade in the… More >

  • Open Access

    ARTICLE

    Integrated Network Pharmacology and Molecular Docking to Reveal the Mechanism of Tetrandrine in Tumor Chemoresistance

    Xuehua Luo1,#, Huijun Xie2,#, Li Han1, Qiaoming Zhong3, Meng Xu4,*, Ling Jin1,*

    Oncologie, Vol.23, No.3, pp. 425-438, 2021, DOI:10.32604/Oncologie.2021.017267

    Abstract Tetrandrine has a variety of anti-tumor effects including against or reversal of tumor chemoresistance, but its mechanism of against tumor chemoresistance is still unclear. Therefore, the analytical method of network pharmacology and molecular docking was used to investigate the mechanism by which tetrandrine acts in tumor chemoresistance. We used public databases (PubChem, SwissADEM, SwissTargetPrediction) to obtain the physicochemical information and targets of tetrandrine, and used gene databases (GeneCards and OMIM) to collected disease targets, respectively. The intersection targets of disease and drug were analyzed by RStudio. We built protein-protein interaction network through the STRING database, and used Cystoscope to screen… More >

  • Open Access

    ARTICLE

    Identification of potential inhibitors for Sterol C-24 reductase of Leishmania donovani through virtual screening of natural compounds

    FAZLUR RAHMAN1,#, SHAMS TABREZ1,#, RAHAT ALI1, SAJJADUL KADIR AKAND1, MOHAMMED A. ALAIDAROUS2,3, MOHAMMED ALSAWEED2, BADER MOHAMMED ALSHEHRI2, SAEED BANAWAS2,3, ABDUR RUB1,*, ABDUL AZIZ BIN DUKHYIL2,*

    BIOCELL, Vol.45, No.6, pp. 1601-1610, 2021, DOI:10.32604/biocell.2021.016682

    Abstract Leishmaniasis is a vector-borne parasitic neglected tropical disease caused by a group of about 30 different species of the genus Leishmania. It is transmitted by the bite of female phlebotomies sand fly. Three main clinical manifestations of leishmaniasis include cutaneous, visceral, and mucocutaneous leishmaniasis. Visceral leishmaniasis (VL) caused by Leishmania donovani, is an infection of reticuloendothelial system and fatal if untreated. Cholesterol, a sterol that is prominent in the mammalian cell membranes whereas stigmasterol and ergosterol are more prevalent in plants, yeast, and protozoa, respectively. Ergosterols which is absent in human being, is an important constituent of parasite membrane. Sterol… More >

  • Open Access

    ARTICLE

    Repurposing of FDA-Approved drugs to predict new inhibitors against key regulatory genes in Mycobacterium tuberculosis

    XINJUN YANG1, AFTAB ALAM2, NAIYAR IQBAL3, KHALID RAZA4,*

    BIOCELL, Vol.45, No.6, pp. 1569-1583, 2021, DOI:10.32604/biocell.2021.017019

    Abstract

    Tuberculosis (TB) disease has become one of the major public health concerns globally, especially in developing countries. Numerous research studies have already been carried out for TB, but we are still struggling for a complete and quick cure for it. The progress of Mycobacterium tuberculosis (MTB) strains resistant to existing drugs makes its cure and control very complicated. Therefore, it is the need of the hour to search for newer and effective drugs that can inhibit an increasing number of putative drug targets. We applied the drug repurposing concept to identify promising FDA-approved drugs against five key-regulatory genes (FurB, IdeR,… More >

  • Open Access

    ARTICLE

    In Silico Disulfide Bond Engineering to Improve Human LEPTIN Stability

    Bahram Barati1, Fatemeh Fazeli Zafar1, Shuanhu Hu1, Najmeh Fani2, Sajjad Eshtiaghi3, Shuang Wang1,*

    Journal of Renewable Materials, Vol.9, No.11, pp. 1843-1857, 2021, DOI:10.32604/jrm.2021.016301

    Abstract Enhancing the stability of biomolecules is one of the hot topics in industry. In this study, we enhanced the stability of an important protein called LEPTIN. LEPTIN is a hormone secreted by fat cells playing an essential role in body weight and composition, and its deficiency can result in several disorders. The treatment of related LEPTIN dysfunctions is often available in the form of injection. To decrease the cost and the frequency of its applications can be achieved by increasing its lifetime through engineering LEPTIN. In this study, to engineer LEPTIN, we have introduced disulfide bonds. Disulfide By Design server… More > Graphic Abstract

    <i>In Silico</i> Disulfide Bond Engineering to Improve Human LEPTIN Stability

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